heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid

C22H27NO4 — CID 143910344

IUPACheptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
SMILESCCCCCCCO.Cc1ccc2nc(-c3cccc(C(=O)O)c3)oc2c1
InChIInChI=1S/C15H11NO3.C7H16O/c1-9-5-6-12-13(7-9)19-14(16-12)10-3-2-4-11(8-10)15(17)18;1-2-3-4-5-6-7-8/h2-8H,1H3,(H,17,18);8H,2-7H2,1H3
InChIKeyXNGIRRKQWHMLMV-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.45
Rot. Bonds7

About heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid

heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid (PubChem CID 143910344) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid.

Molecular Properties

Compound Nameheptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
PubChem CID143910344
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameheptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid
SMILESCCCCCCCO.Cc1ccc2nc(-c3cccc(C(=O)O)c3)oc2c1
InChIInChI=1S/C15H11NO3.C7H16O/c1-9-5-6-12-13(7-9)19-14(16-12)10-3-2-4-11(8-10)15(17)18;1-2-3-4-5-6-7-8/h2-8H,1H3,(H,17,18);8H,2-7H2,1H3
InChIKeyXNGIRRKQWHMLMV-UHFFFAOYSA-N
XLogP5.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[6-(6-hydroxyhexylamino)-1,3-benzoxazol-2-yl]benzoic acid
CID 11508652
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
2-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 10237626
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-phenylbenzamide
CID 3125064
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
benzoic acid;hexan-1-ol
CID 163447913
3-[6-(2-oxoazetidin-1-yl)-1,3-benzoxazol-2-yl]benzoic acid
CID 11601984
3-(5-pentyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 63382298
4-heptoxy-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3126596

Frequently Asked Questions

What is the IUPAC name of heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The IUPAC name of heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid (CID 143910344) is heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid.
What is the SMILES notation for heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The canonical SMILES for heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid is CCCCCCCO.Cc1ccc2nc(-c3cccc(C(=O)O)c3)oc2c1.
What is the InChIKey of heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid?
The InChIKey is XNGIRRKQWHMLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3.C7H16O/c1-9-5-6-12-13(7-9)19-14(16-12)10-3-2-4-11(8-10)15(17)18;1-2-3-4-5-6-7-8/h2-8H,1H3,(H,17,18);8H,2-7H2,1H3.
What are the key properties of heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid?
heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid has a molecular weight of 369.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-1-ol;3-(6-methyl-1,3-benzoxazol-2-yl)benzoic acid is sourced from PubChem (CID 143910344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).